tert-butyl N-[1-[[2-(butylamino)-2-oxo-1-phenylethyl]-octylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate

C28H47N3O5 — CID 18037600

IUPACtert-butyl N-[1-[[2-(butylamino)-2-oxo-1-phenylethyl]-octylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate
SMILESCCCCCCCCN(C(=O)C(CO)NC(=O)OC(C)(C)C)C(C(=O)NCCCC)c1ccccc1
InChIInChI=1S/C28H47N3O5/c1-6-8-10-11-12-16-20-31(26(34)23(21-32)30-27(35)36-28(3,4)5)24(22-17-14-13-15-18-22)25(33)29-19-9-7-2/h13-15,17-18,23-24,32H,6-12,16,19-21H2,1-5H3,(H,29,33)(H,30,35)
InChIKeyWLBMTRUVUDMBTL-UHFFFAOYSA-N
MW505.70 g/mol
LogP4.72
Rot. Bonds16

About tert-butyl N-[1-[[2-(butylamino)-2-oxo-1-phenylethyl]-octylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate

tert-butyl N-[1-[[2-(butylamino)-2-oxo-1-phenylethyl]-octylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate (PubChem CID 18037600) has the molecular formula C28H47N3O5 and a molecular weight of 505.70 g/mol. Its IUPAC name is tert-butyl N-[1-[[2-(butylamino)-2-oxo-1-phenylethyl]-octylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[[2-(butylamino)-2-oxo-1-phenylethyl]-octylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate
PubChem CID18037600
Molecular FormulaC28H47N3O5
Molecular Weight505.70 g/mol
Exact Mass505.35
IUPAC Nametert-butyl N-[1-[[2-(butylamino)-2-oxo-1-phenylethyl]-octylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate
SMILESCCCCCCCCN(C(=O)C(CO)NC(=O)OC(C)(C)C)C(C(=O)NCCCC)c1ccccc1
InChIInChI=1S/C28H47N3O5/c1-6-8-10-11-12-16-20-31(26(34)23(21-32)30-27(35)36-28(3,4)5)24(22-17-14-13-15-18-22)25(33)29-19-9-7-2/h13-15,17-18,23-24,32H,6-12,16,19-21H2,1-5H3,(H,29,33)(H,30,35)
InChIKeyWLBMTRUVUDMBTL-UHFFFAOYSA-N
XLogP4.72
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.70
LogP ≤ 54.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze tert-butyl N-[1-[[2-(butylamino)-2-oxo-1-phenylethyl]-octylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate with MolForge

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Related Compounds

tert-butyl N-[1-[[2-(butylamino)-1-(3,5-dimethylphenyl)-2-oxoethyl]-hexylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 18036910
tert-butyl N-[4-amino-1-[octyl-[2-oxo-2-(pentylamino)-1-phenylethyl]amino]-1,4-dioxobutan-2-yl]carbamate
CID 18054702
tert-butyl N-[1-[[2-(butylamino)-1-(2,6-dimethylphenyl)-2-oxoethyl]-heptylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 18037555
tert-butyl N-[3-hydroxy-1-[[1-(2-methylphenyl)-2-oxo-2-(pentylamino)ethyl]-octylamino]-1-oxopropan-2-yl]carbamate
CID 18037632
tert-butyl N-[1-[[2-(butylamino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-octylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 18037870
tert-butyl N-[1-[[2-(butylamino)-2-oxo-1-phenylethyl]-pentylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
CID 18210767
tert-butyl N-[3-hydroxy-1-[methyl-[2-oxo-2-(pentylamino)-1-phenylethyl]amino]-1-oxopropan-2-yl]carbamate
CID 18032187
tert-butyl N-[1-[[2-(butylamino)-1-(2-ethynylphenyl)-2-oxoethyl]-octylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 18037720
tert-butyl N-[1-[[2-(benzylamino)-1-(3,5-dimethylphenyl)-2-oxoethyl]-hexylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 18036914
tert-butyl N-[1-[butyl-[1-(4-ethylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 18035757
tert-butyl N-[1-[[2-(butylamino)-2-oxo-1-phenylethyl]-propylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
CID 18056980
tert-butyl N-[4-methylsulfanyl-1-oxo-1-[[2-oxo-2-(pentylamino)-1-phenylethyl]-pentylamino]butan-2-yl]carbamate
CID 18030477

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[2-(butylamino)-2-oxo-1-phenylethyl]-octylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[[2-(butylamino)-2-oxo-1-phenylethyl]-octylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate (CID 18037600) is tert-butyl N-[1-[[2-(butylamino)-2-oxo-1-phenylethyl]-octylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[[2-(butylamino)-2-oxo-1-phenylethyl]-octylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[[2-(butylamino)-2-oxo-1-phenylethyl]-octylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate is CCCCCCCCN(C(=O)C(CO)NC(=O)OC(C)(C)C)C(C(=O)NCCCC)c1ccccc1.
What is the InChIKey of tert-butyl N-[1-[[2-(butylamino)-2-oxo-1-phenylethyl]-octylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate?
The InChIKey is WLBMTRUVUDMBTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H47N3O5/c1-6-8-10-11-12-16-20-31(26(34)23(21-32)30-27(35)36-28(3,4)5)24(22-17-14-13-15-18-22)25(33)29-19-9-7-2/h13-15,17-18,23-24,32H,6-12,16,19-21H2,1-5H3,(H,29,33)(H,30,35).
What are the key properties of tert-butyl N-[1-[[2-(butylamino)-2-oxo-1-phenylethyl]-octylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate?
tert-butyl N-[1-[[2-(butylamino)-2-oxo-1-phenylethyl]-octylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate has a molecular weight of 505.70 g/mol, XLogP of 4.72, 16 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[[2-(butylamino)-2-oxo-1-phenylethyl]-octylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 18037600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).